3-(1-azidopropyl)-8-chloro-2-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-one

C16H13ClFN5O — CID 90032290

IUPAC3-(1-azidopropyl)-8-chloro-2-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-one
SMILESCCC(N=[N+]=[N-])c1cn2ccc(Cl)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C16H13ClFN5O/c1-2-13(20-21-19)14-9-22-7-6-12(17)15(22)16(24)23(14)11-5-3-4-10(18)8-11/h3-9,13H,2H2,1H3
InChIKeyYRAMDLHSUPRXQM-UHFFFAOYSA-N
MW345.77 g/mol
LogP4.64
Rot. Bonds4

About 3-(1-azidopropyl)-8-chloro-2-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-one

3-(1-azidopropyl)-8-chloro-2-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 90032290) has the molecular formula C16H13ClFN5O and a molecular weight of 345.77 g/mol. Its IUPAC name is 3-(1-azidopropyl)-8-chloro-2-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name3-(1-azidopropyl)-8-chloro-2-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-one
PubChem CID90032290
Molecular FormulaC16H13ClFN5O
Molecular Weight345.77 g/mol
Exact Mass345.08
IUPAC Name3-(1-azidopropyl)-8-chloro-2-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-one
SMILESCCC(N=[N+]=[N-])c1cn2ccc(Cl)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C16H13ClFN5O/c1-2-13(20-21-19)14-9-22-7-6-12(17)15(22)16(24)23(14)11-5-3-4-10(18)8-11/h3-9,13H,2H2,1H3
InChIKeyYRAMDLHSUPRXQM-UHFFFAOYSA-N
XLogP4.64
TPSA75.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.77
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-azidopropyl)-8-chloro-2-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 3-(1-azidopropyl)-8-chloro-2-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-one (CID 90032290) is 3-(1-azidopropyl)-8-chloro-2-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for 3-(1-azidopropyl)-8-chloro-2-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 3-(1-azidopropyl)-8-chloro-2-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-one is CCC(N=[N+]=[N-])c1cn2ccc(Cl)c2c(=O)n1-c1cccc(F)c1.
What is the InChIKey of 3-(1-azidopropyl)-8-chloro-2-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is YRAMDLHSUPRXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN5O/c1-2-13(20-21-19)14-9-22-7-6-12(17)15(22)16(24)23(14)11-5-3-4-10(18)8-11/h3-9,13H,2H2,1H3.
What are the key properties of 3-(1-azidopropyl)-8-chloro-2-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-one?
3-(1-azidopropyl)-8-chloro-2-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 345.77 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azidopropyl)-8-chloro-2-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 90032290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).